REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qnh_1_o DATA FIRST_RESID 2 DATA SEQUENCE ARKALIEKAK RTPKFKVRAY TRCVRCGRAR SVYRFFGLCR ICLRELAHKG DATA SEQUENCE QLPGVRKASW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.004 0.000 1.274 2 A CA 0.000 52.037 52.037 0.001 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 R N -0.113 120.390 120.500 0.005 0.000 1.547 3 R HA -0.236 4.104 4.340 0.000 0.000 0.110 3 R C 1.226 177.531 176.300 0.009 0.000 0.906 3 R CA 0.958 57.063 56.100 0.008 0.000 1.919 3 R CB -1.464 28.843 30.300 0.012 0.000 0.568 3 R HN 0.997 nan 8.270 nan 0.000 0.690 4 K N -1.716 118.689 120.400 0.009 0.000 6.035 4 K HA -0.261 4.059 4.320 0.000 0.000 0.451 4 K C 0.904 177.511 176.600 0.012 0.000 0.399 4 K CA 2.430 58.722 56.287 0.009 0.000 1.899 4 K CB -1.785 30.718 32.500 0.006 0.000 0.814 4 K HN 0.585 nan 8.250 nan 0.000 0.694 5 A N 0.630 123.459 122.820 0.014 0.000 2.253 5 A HA 0.122 4.442 4.320 0.000 0.000 0.203 5 A C 0.925 178.525 177.584 0.027 0.000 1.272 5 A CA 1.149 53.196 52.037 0.018 0.000 0.847 5 A CB -0.999 18.011 19.000 0.016 0.000 0.772 5 A HN 0.366 nan 8.150 nan 0.000 0.494 6 L N -2.335 118.905 121.223 0.029 0.000 2.928 6 L HA 0.415 4.755 4.340 0.000 0.000 0.236 6 L C -0.132 176.758 176.870 0.033 0.000 1.290 6 L CA 0.102 54.967 54.840 0.041 0.000 1.099 6 L CB -0.243 41.842 42.059 0.043 0.000 1.437 6 L HN 0.097 nan 8.230 nan 0.000 0.493 7 I N 1.558 122.144 120.570 0.027 0.000 3.004 7 I HA 0.206 4.376 4.170 0.000 0.000 0.328 7 I C 0.941 177.072 176.117 0.023 0.000 1.296 7 I CA 0.262 61.574 61.300 0.020 0.000 1.005 7 I CB -0.274 37.734 38.000 0.012 0.000 1.928 7 I HN 0.574 nan 8.210 nan 0.000 0.545 8 E N 2.321 122.543 120.200 0.035 0.000 2.378 8 E HA 0.021 4.371 4.350 0.000 0.000 0.200 8 E C 1.130 177.748 176.600 0.030 0.000 0.882 8 E CA 0.092 56.516 56.400 0.041 0.000 1.061 8 E CB 0.409 30.150 29.700 0.068 0.000 1.049 8 E HN 0.218 nan 8.360 nan 0.000 0.494 9 K N 0.655 121.071 120.400 0.026 0.000 2.438 9 K HA 0.345 4.665 4.320 0.000 0.000 0.205 9 K C 1.033 177.612 176.600 -0.035 0.000 1.033 9 K CA 0.436 56.711 56.287 -0.021 0.000 1.089 9 K CB 0.720 33.176 32.500 -0.074 0.000 0.857 9 K HN 0.115 nan 8.250 nan 0.000 0.522 10 A N 1.459 124.274 122.820 -0.009 0.000 2.248 10 A HA -0.081 4.239 4.320 0.000 0.000 0.210 10 A C 1.763 179.340 177.584 -0.011 0.000 1.174 10 A CA 1.121 53.152 52.037 -0.009 0.000 0.750 10 A CB -0.110 18.892 19.000 0.003 0.000 0.780 10 A HN 0.251 nan 8.150 nan 0.000 0.478 11 K N -0.964 119.428 120.400 -0.013 0.000 2.517 11 K HA 0.119 4.439 4.320 0.000 0.000 0.210 11 K C -0.287 176.302 176.600 -0.019 0.000 1.166 11 K CA -0.190 56.090 56.287 -0.012 0.000 1.030 11 K CB 0.380 32.875 32.500 -0.010 0.000 0.974 11 K HN 0.223 nan 8.250 nan 0.000 0.585 12 R N -0.090 120.393 120.500 -0.029 0.000 4.056 12 R HA -0.131 4.209 4.340 0.000 0.000 0.410 12 R C -1.088 175.191 176.300 -0.034 0.000 0.286 12 R CA 1.287 57.364 56.100 -0.039 0.000 1.305 12 R CB -2.008 28.274 30.300 -0.030 0.000 1.231 12 R HN 0.461 nan 8.270 nan 0.000 0.471 13 T N -0.156 114.376 114.554 -0.036 0.000 2.781 13 T HA -0.121 4.229 4.350 0.000 0.000 0.476 13 T C -1.219 173.467 174.700 -0.023 0.000 0.785 13 T CA 0.779 62.855 62.100 -0.041 0.000 2.497 13 T CB -0.473 68.345 68.868 -0.083 0.000 1.663 13 T HN 0.446 nan 8.240 nan 0.000 0.547 14 P HA 0.057 nan 4.420 nan 0.000 0.212 14 P C 1.328 178.648 177.300 0.033 0.000 1.171 14 P CA 1.018 64.139 63.100 0.034 0.000 0.892 14 P CB 0.369 32.116 31.700 0.078 0.000 0.769 15 K N -1.642 118.797 120.400 0.066 0.000 2.274 15 K HA 0.221 4.541 4.320 0.000 0.000 0.219 15 K C -0.464 176.209 176.600 0.123 0.000 1.058 15 K CA 0.593 56.934 56.287 0.090 0.000 0.920 15 K CB 0.027 32.598 32.500 0.119 0.000 1.124 15 K HN 0.011 nan 8.250 nan 0.000 0.464 16 F N 2.086 122.054 119.950 0.031 0.000 3.483 16 F HA 0.285 4.812 4.527 0.000 0.000 0.402 16 F C 0.260 176.078 175.800 0.029 0.000 1.202 16 F CA -0.840 57.175 58.000 0.025 0.000 1.337 16 F CB 0.473 39.486 39.000 0.021 0.000 2.157 16 F HN 0.365 nan 8.300 nan 0.000 0.723 17 K N 1.080 121.642 120.400 0.269 0.000 5.968 17 K HA -0.385 3.935 4.320 0.000 0.000 0.416 17 K C 1.525 178.223 176.600 0.163 0.000 0.672 17 K CA 3.565 59.968 56.287 0.193 0.000 1.347 17 K CB -1.227 31.402 32.500 0.216 0.000 1.063 17 K HN 0.563 nan 8.250 nan 0.000 0.824 18 V N -1.233 118.776 119.914 0.157 0.000 2.613 18 V HA -0.265 3.855 4.120 0.000 0.000 0.259 18 V C 1.782 177.940 176.094 0.107 0.000 1.099 18 V CA 2.497 64.856 62.300 0.098 0.000 1.115 18 V CB -0.866 30.984 31.823 0.045 0.000 0.686 18 V HN 0.317 nan 8.190 nan 0.000 0.481 19 R N 1.158 121.741 120.500 0.138 0.000 2.325 19 R HA 0.522 4.862 4.340 0.000 0.000 0.214 19 R C 1.102 177.569 176.300 0.279 0.000 0.961 19 R CA 0.576 56.769 56.100 0.154 0.000 1.086 19 R CB -0.981 29.407 30.300 0.145 0.000 1.037 19 R HN 0.722 nan 8.270 nan 0.000 0.493 20 A N 0.023 122.988 122.820 0.243 0.000 2.409 20 A HA 0.274 4.594 4.320 0.000 0.000 0.246 20 A C 0.213 178.061 177.584 0.440 0.000 1.099 20 A CA 0.489 52.675 52.037 0.247 0.000 0.789 20 A CB 0.075 19.122 19.000 0.079 0.000 1.053 20 A HN 0.547 nan 8.150 nan 0.000 0.503 21 Y N -4.170 116.141 120.300 0.018 0.000 2.599 21 Y HA 0.279 4.829 4.550 0.000 0.000 0.308 21 Y C 0.085 175.989 175.900 0.007 0.000 0.938 21 Y CA 0.094 58.199 58.100 0.009 0.000 0.927 21 Y CB -0.738 37.728 38.460 0.010 0.000 1.397 21 Y HN 1.284 nan 8.280 nan 0.000 0.559 22 T N 0.868 115.067 114.554 -0.591 0.000 0.825 22 T HA 0.175 4.525 4.350 0.000 0.000 0.763 22 T C -1.182 173.305 174.700 -0.356 0.000 1.009 22 T CA -0.162 61.716 62.100 -0.371 0.000 3.989 22 T CB -0.100 68.700 68.868 -0.113 0.000 2.297 22 T HN 0.821 nan 8.240 nan 0.000 0.404 23 R N -0.053 120.339 120.500 -0.180 0.000 2.579 23 R HA 0.582 4.922 4.340 0.000 0.000 0.260 23 R C -0.540 175.754 176.300 -0.011 0.000 1.103 23 R CA -0.676 55.397 56.100 -0.045 0.000 0.942 23 R CB 1.203 31.494 30.300 -0.016 0.000 1.251 23 R HN 0.959 nan 8.270 nan 0.000 0.450 24 C N 2.908 122.217 119.300 0.015 0.000 2.634 24 C HA 0.061 4.521 4.460 0.000 0.000 0.417 24 C C 1.791 176.776 174.990 -0.008 0.000 1.334 24 C CA 0.151 59.170 59.018 0.002 0.000 1.829 24 C CB 0.533 28.273 27.740 0.001 0.000 2.665 24 C HN 0.666 nan 8.230 nan 0.000 0.614 25 V N 5.823 125.724 119.914 -0.022 0.000 3.644 25 V HA 0.085 4.205 4.120 0.000 0.000 0.267 25 V C 2.173 178.247 176.094 -0.033 0.000 1.277 25 V CA 0.955 63.240 62.300 -0.024 0.000 1.096 25 V CB -0.766 31.041 31.823 -0.027 0.000 0.828 25 V HN 0.915 nan 8.190 nan 0.000 0.446 26 R N 0.725 121.198 120.500 -0.044 0.000 2.048 26 R HA -0.019 4.321 4.340 0.000 0.000 0.224 26 R C 1.965 178.246 176.300 -0.032 0.000 1.163 26 R CA 2.309 58.380 56.100 -0.049 0.000 0.956 26 R CB -0.594 29.663 30.300 -0.071 0.000 0.849 26 R HN 0.658 nan 8.270 nan 0.000 0.435 27 C N -2.152 117.133 119.300 -0.025 0.000 3.724 27 C HA 0.567 5.027 4.460 0.000 0.000 0.327 27 C C 0.722 175.711 174.990 -0.002 0.000 1.490 27 C CA -0.021 58.989 59.018 -0.014 0.000 1.825 27 C CB -0.226 27.505 27.740 -0.016 0.000 2.613 27 C HN 0.656 nan 8.230 nan 0.000 0.692 28 G N 1.113 109.914 108.800 0.002 0.000 3.450 28 G HA2 0.141 4.101 3.960 0.000 0.000 0.668 28 G HA3 0.141 4.101 3.960 0.000 0.000 0.668 28 G C -0.893 174.024 174.900 0.029 0.000 0.941 28 G CA 0.056 45.167 45.100 0.019 0.000 0.766 28 G HN 1.030 nan 8.290 nan 0.000 0.451 29 R N 1.660 122.185 120.500 0.042 0.000 2.594 29 R HA 0.754 5.094 4.340 0.000 0.000 0.265 29 R C 0.484 176.836 176.300 0.087 0.000 1.070 29 R CA 0.399 56.532 56.100 0.053 0.000 0.909 29 R CB 1.203 31.524 30.300 0.034 0.000 1.243 29 R HN 1.495 nan 8.270 nan 0.000 0.455 30 A N 2.637 125.522 122.820 0.107 0.000 2.390 30 A HA 0.192 4.512 4.320 0.000 0.000 0.225 30 A C 1.064 178.707 177.584 0.098 0.000 1.232 30 A CA -0.149 51.982 52.037 0.157 0.000 0.964 30 A CB 0.308 19.457 19.000 0.249 0.000 1.064 30 A HN 0.434 nan 8.150 nan 0.000 0.525 31 R N 1.269 121.806 120.500 0.063 0.000 2.346 31 R HA 0.101 4.441 4.340 0.000 0.000 0.225 31 R C 0.540 176.863 176.300 0.038 0.000 0.987 31 R CA 1.048 57.172 56.100 0.040 0.000 1.106 31 R CB -0.695 29.620 30.300 0.026 0.000 1.090 31 R HN 0.502 nan 8.270 nan 0.000 0.502 32 S N -3.359 112.371 115.700 0.050 0.000 2.599 32 S HA -0.002 4.468 4.470 0.000 0.000 0.217 32 S C -0.124 174.517 174.600 0.069 0.000 0.852 32 S CA -0.094 58.135 58.200 0.050 0.000 1.521 32 S CB -1.249 61.976 63.200 0.042 0.000 1.269 32 S HN 0.058 nan 8.310 nan 0.000 0.607 33 V N 1.877 121.834 119.914 0.072 0.000 2.886 33 V HA -0.013 4.107 4.120 0.000 0.000 0.294 33 V C 1.202 177.333 176.094 0.062 0.000 1.219 33 V CA 0.395 62.739 62.300 0.073 0.000 1.334 33 V CB -1.344 30.522 31.823 0.072 0.000 0.828 33 V HN 0.457 nan 8.190 nan 0.000 0.480 34 Y N 5.457 125.722 120.300 -0.059 0.000 2.973 34 Y HA 0.301 4.851 4.550 0.000 0.000 0.220 34 Y C 1.973 177.712 175.900 -0.267 0.000 0.930 34 Y CA 1.418 59.430 58.100 -0.146 0.000 0.961 34 Y CB 0.152 38.572 38.460 -0.067 0.000 1.083 34 Y HN 0.768 nan 8.280 nan 0.000 0.470 35 R N -2.343 117.869 120.500 -0.479 0.000 5.555 35 R HA 0.005 4.345 4.340 0.000 0.000 0.049 35 R C 0.867 177.032 176.300 -0.225 0.000 0.761 35 R CA 0.535 56.303 56.100 -0.554 0.000 1.547 35 R CB -0.993 28.689 30.300 -1.030 0.000 1.065 35 R HN 0.393 nan 8.270 nan 0.000 0.421 36 F N 1.445 121.347 119.950 -0.081 0.000 2.726 36 F HA 0.392 4.919 4.527 0.000 0.000 0.296 36 F C 1.282 177.143 175.800 0.101 0.000 1.250 36 F CA 0.221 58.219 58.000 -0.004 0.000 1.434 36 F CB -0.417 38.516 39.000 -0.112 0.000 1.043 36 F HN 0.042 nan 8.300 nan 0.000 0.508 37 F N -0.197 119.927 119.950 0.291 0.000 1.964 37 F HA 0.414 4.941 4.527 0.000 0.000 0.248 37 F C 1.575 177.410 175.800 0.058 0.000 1.051 37 F CA -0.029 58.043 58.000 0.120 0.000 1.221 37 F CB 0.390 39.347 39.000 -0.072 0.000 1.497 37 F HN -0.064 nan 8.300 nan 0.000 0.653 38 G N 2.936 111.903 108.800 0.279 0.000 2.600 38 G HA2 -0.156 3.804 3.960 0.000 0.000 0.251 38 G HA3 -0.156 3.804 3.960 0.000 0.000 0.251 38 G C -0.849 174.097 174.900 0.076 0.000 1.142 38 G CA 0.082 45.249 45.100 0.112 0.000 0.994 38 G HN 0.217 nan 8.290 nan 0.000 0.511 39 L N -1.564 119.720 121.223 0.102 0.000 2.441 39 L HA 0.745 5.085 4.340 0.000 0.000 0.240 39 L C 0.546 177.445 176.870 0.048 0.000 1.145 39 L CA -0.719 54.139 54.840 0.030 0.000 1.025 39 L CB 1.946 43.968 42.059 -0.062 0.000 1.585 39 L HN 0.737 nan 8.230 nan 0.000 0.410 40 C N 0.137 119.442 119.300 0.008 0.000 2.301 40 C HA 0.410 4.870 4.460 0.000 0.000 0.323 40 C C 1.451 176.443 174.990 0.003 0.000 1.265 40 C CA -0.935 58.095 59.018 0.019 0.000 1.503 40 C CB 1.025 28.767 27.740 0.003 0.000 2.195 40 C HN 0.883 nan 8.230 nan 0.000 0.477 41 R N 2.692 123.218 120.500 0.043 0.000 2.276 41 R HA -0.177 4.163 4.340 0.000 0.000 0.243 41 R C 1.189 177.480 176.300 -0.015 0.000 1.161 41 R CA 1.564 57.685 56.100 0.034 0.000 1.007 41 R CB -0.584 29.764 30.300 0.080 0.000 0.867 41 R HN 0.867 nan 8.270 nan 0.000 0.472 42 I N 1.716 122.274 120.570 -0.019 0.000 2.233 42 I HA -0.220 3.950 4.170 0.000 0.000 0.243 42 I C 2.354 178.429 176.117 -0.069 0.000 1.093 42 I CA 1.351 62.628 61.300 -0.038 0.000 1.380 42 I CB -0.784 37.203 38.000 -0.023 0.000 1.067 42 I HN 0.465 nan 8.210 nan 0.000 0.413 43 C N 0.101 119.357 119.300 -0.072 0.000 2.457 43 C HA -0.022 4.438 4.460 0.000 0.000 0.278 43 C C 2.648 177.554 174.990 -0.139 0.000 1.309 43 C CA -0.044 58.914 59.018 -0.099 0.000 1.735 43 C CB -1.639 26.045 27.740 -0.094 0.000 1.992 43 C HN 0.432 nan 8.230 nan 0.000 0.493 44 L N 1.724 122.860 121.223 -0.144 0.000 2.201 44 L HA -0.102 4.238 4.340 0.000 0.000 0.212 44 L C 3.205 179.990 176.870 -0.142 0.000 1.105 44 L CA 1.962 56.692 54.840 -0.183 0.000 0.775 44 L CB -0.603 41.349 42.059 -0.178 0.000 0.913 44 L HN 0.546 nan 8.230 nan 0.000 0.440 45 R N -0.197 120.227 120.500 -0.127 0.000 2.100 45 R HA -0.035 4.305 4.340 0.000 0.000 0.220 45 R C 1.786 177.908 176.300 -0.298 0.000 1.091 45 R CA 0.616 56.628 56.100 -0.147 0.000 0.986 45 R CB -0.372 29.867 30.300 -0.102 0.000 0.888 45 R HN 0.260 nan 8.270 nan 0.000 0.444 46 E N 1.518 121.533 120.200 -0.308 0.000 2.038 46 E HA -0.150 4.200 4.350 0.000 0.000 0.195 46 E C 2.002 178.351 176.600 -0.419 0.000 1.000 46 E CA 1.055 57.180 56.400 -0.459 0.000 0.803 46 E CB -0.126 29.449 29.700 -0.208 0.000 0.750 46 E HN 0.295 nan 8.360 nan 0.000 0.448 47 L N 0.489 121.590 121.223 -0.204 0.000 2.376 47 L HA 0.002 4.342 4.340 0.000 0.000 0.219 47 L C 2.356 179.188 176.870 -0.063 0.000 1.133 47 L CA 0.864 55.642 54.840 -0.102 0.000 0.816 47 L CB -1.450 40.543 42.059 -0.111 0.000 0.933 47 L HN 0.038 nan 8.230 nan 0.000 0.449 48 A N 0.536 123.296 122.820 -0.099 0.000 1.855 48 A HA -0.227 4.093 4.320 0.000 0.000 0.215 48 A C 2.192 179.814 177.584 0.065 0.000 1.191 48 A CA 1.582 53.605 52.037 -0.024 0.000 0.613 48 A CB -0.997 17.985 19.000 -0.030 0.000 0.829 48 A HN 0.684 nan 8.150 nan 0.000 0.442 49 H N -1.458 117.611 119.070 -0.002 0.000 2.521 49 H HA 0.054 4.610 4.556 0.000 0.000 0.286 49 H C 1.850 177.177 175.328 -0.001 0.000 1.034 49 H CA 1.119 57.168 56.048 0.002 0.000 1.278 49 H CB -0.105 29.658 29.762 0.001 0.000 1.386 49 H HN 0.490 nan 8.280 nan 0.000 0.567 50 K N 0.845 121.470 120.400 0.376 0.000 2.288 50 K HA -0.036 4.284 4.320 0.000 0.000 0.201 50 K C 1.265 177.917 176.600 0.086 0.000 1.048 50 K CA 0.997 57.400 56.287 0.193 0.000 0.956 50 K CB 0.005 32.588 32.500 0.139 0.000 0.746 50 K HN 0.604 nan 8.250 nan 0.000 0.461 51 G N 0.859 109.706 108.800 0.077 0.000 2.176 51 G HA2 -0.314 3.646 3.960 0.000 0.000 0.232 51 G HA3 -0.314 3.646 3.960 0.000 0.000 0.232 51 G C 0.609 175.527 174.900 0.031 0.000 0.986 51 G CA 0.453 45.582 45.100 0.049 0.000 0.643 51 G HN 0.454 nan 8.290 nan 0.000 0.522 52 Q N -0.623 119.189 119.800 0.019 0.000 2.173 52 Q HA -0.079 4.261 4.340 0.000 0.000 0.208 52 Q C 1.125 177.128 176.000 0.006 0.000 0.989 52 Q CA 0.906 56.710 55.803 0.001 0.000 0.872 52 Q CB -0.195 28.528 28.738 -0.025 0.000 0.909 52 Q HN 0.472 nan 8.270 nan 0.000 0.420 53 L N 3.155 124.388 121.223 0.016 0.000 2.416 53 L HA 0.171 4.511 4.340 0.000 0.000 0.272 53 L C -1.948 174.949 176.870 0.045 0.000 1.161 53 L CA -1.251 53.612 54.840 0.038 0.000 0.845 53 L CB -0.545 41.547 42.059 0.056 0.000 1.119 53 L HN 0.146 nan 8.230 nan 0.000 0.464 54 P HA 0.007 nan 4.420 nan 0.000 0.260 54 P C 0.842 178.170 177.300 0.046 0.000 1.172 54 P CA 0.922 64.048 63.100 0.044 0.000 0.760 54 P CB 0.555 32.284 31.700 0.048 0.000 0.773 55 G N 3.813 112.636 108.800 0.038 0.000 2.634 55 G HA2 -0.372 3.588 3.960 0.000 0.000 0.318 55 G HA3 -0.372 3.588 3.960 0.000 0.000 0.318 55 G C 0.169 175.096 174.900 0.046 0.000 1.207 55 G CA 0.343 45.466 45.100 0.039 0.000 0.987 55 G HN 0.962 nan 8.290 nan 0.000 0.547 56 V N 0.786 120.733 119.914 0.054 0.000 5.775 56 V HA -0.146 3.974 4.120 0.000 0.000 0.276 56 V C 0.628 176.758 176.094 0.061 0.000 0.650 56 V CA 2.330 64.667 62.300 0.063 0.000 0.954 56 V CB -0.582 31.281 31.823 0.068 0.000 1.077 56 V HN 1.128 nan 8.190 nan 0.000 0.455 57 R N 4.996 125.533 120.500 0.062 0.000 2.532 57 R HA 0.444 4.784 4.340 0.000 0.000 0.295 57 R C 0.288 176.634 176.300 0.076 0.000 0.968 57 R CA -1.043 55.093 56.100 0.060 0.000 0.916 57 R CB 1.068 31.399 30.300 0.052 0.000 1.124 57 R HN 0.534 nan 8.270 nan 0.000 0.463 58 K N 2.067 122.510 120.400 0.071 0.000 2.548 58 K HA -0.120 4.200 4.320 0.000 0.000 0.277 58 K C -0.812 175.862 176.600 0.122 0.000 1.001 58 K CA 0.662 56.997 56.287 0.079 0.000 1.102 58 K CB 0.552 33.087 32.500 0.060 0.000 0.848 58 K HN 0.710 nan 8.250 nan 0.000 0.487 59 A N 3.337 126.243 122.820 0.144 0.000 3.215 59 A HA 0.186 4.506 4.320 0.000 0.000 0.320 59 A C -0.137 177.544 177.584 0.161 0.000 1.084 59 A CA -0.486 51.721 52.037 0.284 0.000 0.969 59 A CB -0.035 19.172 19.000 0.345 0.000 1.064 59 A HN 0.529 nan 8.150 nan 0.000 0.513 60 S N 1.679 117.452 115.700 0.123 0.000 2.422 60 S HA 0.816 5.286 4.470 0.000 0.000 0.308 60 S C -0.336 174.314 174.600 0.083 0.000 1.097 60 S CA -0.598 57.557 58.200 -0.076 0.000 1.099 60 S CB 0.486 63.669 63.200 -0.027 0.000 0.976 60 S HN 0.855 nan 8.310 nan 0.000 0.471 61 W N 0.000 121.307 121.300 0.012 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.351 57.345 0.010 0.000 1.226 61 W CB 0.000 29.466 29.460 0.010 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535